Author: Bárbara Herrera

0000000000496395

AUTHOR

Bárbara Herrera

0000-0003-1911-4473

Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives

A series of five crystal structures of 1:1 halogen-bonded complexes were obtained from 4-[5-(4-alkoxyphenyl)-1,3,4-oxadiazole-2-yl]pyridine and 1,3,5-trifluorotriiodobenzene. Electronic structure calculations show that the N(oxadiazole)⋯I interaction in the new synthon is as strong as the classic N(pyridine)⋯I interaction. Oxygen to sulfur atom subsitution on the oxadiazole ring results in a different supramolecular packing where the N(pyridine)⋯I interaction is favored, which could be rationalized by the changes in the molecular electrostatic potential predicted from the theoretical calculations.

research product

CCDC 1409980: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

CCDC 1409978: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

CCDC 1409982: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

CCDC 1409983: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

CCDC 1409979: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

CCDC 1409981: Experimental Crystal Structure Determination

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

research product

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